ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate

C24H27NO5 — CID 3427139

IUPACethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(O)CN3CCCC3)cc12
InChIInChI=1S/C24H27NO5/c1-2-28-24(27)22-20-14-19(29-16-18(26)15-25-12-6-7-13-25)10-11-21(20)30-23(22)17-8-4-3-5-9-17/h3-5,8-11,14,18,26H,2,6-7,12-13,15-16H2,1H3
InChIKeyHBKLGWGZJNHKCX-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.11
Rot. Bonds8

About ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate

ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 3427139) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID3427139
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Nameethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(O)CN3CCCC3)cc12
InChIInChI=1S/C24H27NO5/c1-2-28-24(27)22-20-14-19(29-16-18(26)15-25-12-6-7-13-25)10-11-21(20)30-23(22)17-8-4-3-5-9-17/h3-5,8-11,14,18,26H,2,6-7,12-13,15-16H2,1H3
InChIKeyHBKLGWGZJNHKCX-UHFFFAOYSA-N
XLogP4.11
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 7440476
ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 7942364
ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 4109523
ethyl 5-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 2350714
ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539661
ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539662
2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid
CID 142773604
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431
ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 163177086
ethyl 5-hydroxy-2-(4-phenylmethoxyphenyl)-1-benzofuran-3-carboxylate
CID 68682648
1-[5-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone
CID 2279297
ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate
CID 2206265

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate (CID 3427139) is ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(O)CN3CCCC3)cc12.
What is the InChIKey of ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is HBKLGWGZJNHKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-2-28-24(27)22-20-14-19(29-16-18(26)15-25-12-6-7-13-25)10-11-21(20)30-23(22)17-8-4-3-5-9-17/h3-5,8-11,14,18,26H,2,6-7,12-13,15-16H2,1H3.
What are the key properties of ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 3427139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).